DrugDevCovid19

Tracking the relevant researches of CADD drug development against COVID-19

Azadiradionolide

ID	MW	HBD	HBA
70697889	466.6	0	4

RB	NOA	Rings	logP
3	6	5	4.07

Function

Not available

Structures

SMILES:

CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC(=O)[C@H]3C3=CCOC3=O)[C@]12C

2D structures:

3D structures:

Docking in target protein

Receptor: ACE2

Docking Site: Catalytic pocket

Ligand: Azadiradionolide

Vina score: -9.1

Homologus protein	Vina score	Identity	Uniprot ID	Download
ACE_Peptidase_M2_1	-9.5	42%	P12821	Ligand Receptor
ACE_Peptidase_M2_2	-9.5	42%	P12821	Ligand Receptor

Off-target analysis based on ligand similarity (Homo sapiens)

Step 1 - Target prediction for Azadiradionolide: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Azadiradionolide in the SMILES input box.

Step 2 - Blind docking for Azadiradionolide: CB-Dock

Tips: Click on the link to jump to the 'CB-Dock' webserver. Upload the structure file of target predicted by 'SwissTargetPrediction' and the 2D/3D structure file of Azadiradionolide to perform blind docking.